GENERAL INFO

Title: 000294590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.55562480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 1.0882 -1.0102 1.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8362 -88.1941 -102.5653 -2.8040 4.2548 3.5506

JOB |

Energies

Energy Value Units
SCF Done: -1046.55558646 Eh
Zero-point correction 0.229412 Eh
Thermal correction to Energy 0.245480 Eh
Thermal correction to Enthalpy 0.246424 Eh
Thermal correction to Gibbs Free Energy 0.181665 Eh
Sum of electronic and zero-point Energies -1046.326174 Eh
Sum of electronic and thermal Energies -1046.310106 Eh
Sum of electronic and thermal Enthalpies -1046.309162 Eh
Sum of electronic and thermal Free Energies -1046.373922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 -0.4115 1.3960 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7399 -88.8258 -101.3472 1.1897 -7.0092 -4.5765

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